CID 91636

8-(4-chlorophenylthio)-camp

Structural Information

Molecular Formula
C16H15ClN5O6PS
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O
InChI
InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey
AAZMHPMNAVEBRE-SDBHATRESA-N
Compound name
(4aR,6R,7R,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

585
References

747
Patents

471.0169 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.02418 198.5
[M+Na]+ 494.00612 210.9
[M+NH4]+ 489.05072 204.4
[M+K]+ 509.98006 208.1
[M-H]- 470.00962 204.2
[M+Na-2H]- 491.99157 200.7
[M]+ 471.01635 202.5
[M]- 471.01745 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe